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	hartrees
Energy at 0K	-230.894685
Energy at 298.15K	-230.903237
Nuclear repulsion energy	176.549325

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3316	2994	11.28
2	A'	3275	2957	30.62
3	A'	3206	2895	26.88
4	A'	3197	2886	14.85
5	A'	3177	2869	17.40
6	A'	1909	1724	150.96
7	A'	1656	1495	10.41
8	A'	1627	1469	29.12
9	A'	1621	1463	0.78
10	A'	1588	1433	8.49
11	A'	1569	1417	29.73
12	A'	1528	1379	22.13
13	A'	1328	1199	73.62
14	A'	1223	1104	7.83
15	A'	1103	996	1.90
16	A'	1055	953	5.99
17	A'	835	754	0.43
18	A'	640	578	17.15
19	A'	438	395	5.39
20	A'	273	247	6.81
21	A"	3291	2971	31.50
22	A"	3258	2942	16.21
23	A"	3207	2896	11.65
24	A"	1652	1491	7.26
25	A"	1635	1477	15.88
26	A"	1421	1283	0.13
27	A"	1272	1148	0.58
28	A"	1085	979	4.62
29	A"	856	773	4.78
30	A"	526	475	0.83
31	A"	220	199	0.15
32	A"	107	97	0.11
33	A"	34	31	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	1.016	1.661	0.000
C2	0.000	0.549	0.000
C3	0.529	-0.867	0.000
C4	-0.562	-1.933	0.000
O5	-1.195	0.788	0.000
H6	0.513	2.616	0.000
H7	1.655	1.594	0.874
H8	1.655	1.594	-0.874
H9	-0.122	-2.923	0.000
H10	-1.196	-1.840	0.872
H11	-1.196	-1.840	-0.872
H12	1.176	-0.983	-0.866
H13	1.176	-0.983	0.866

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5059	2.5736	3.9246	2.3770	1.0795	1.0848	1.0848	4.7227	4.2316	4.2316	2.7863	2.7863
C2	1.5059		1.5111	2.5446	1.2188	2.1294	2.1434	2.1434	3.4741	2.8103	2.8103	2.1168	2.1168
C3	2.5736	1.5111		1.5255	2.3898	3.4822	2.8433	2.8433	2.1570	2.1640	2.1640	1.0877	1.0877
C4	3.9246	2.5446	1.5255		2.7938	4.6737	4.2562	4.2562	1.0836	1.0820	1.0820	2.1621	2.1621
O5	2.3770	1.2188	2.3898	2.7938		2.5013	3.0879	3.0879	3.8634	2.7693	2.7693	3.0840	3.0840
H6	1.0795	2.1294	3.4822	4.6737	2.5013		1.7642	1.7642	5.5749	4.8511	4.8511	3.7603	3.7603
H7	1.0848	2.1434	2.8433	4.2562	3.0879	1.7642		1.7483	4.9317	4.4628	4.7923	3.1460	2.6206
H8	1.0848	2.1434	2.8433	4.2562	3.0879	1.7642	1.7483		4.9317	4.7923	4.4628	2.6206	3.1460
H9	4.7227	3.4741	2.1570	1.0836	3.8634	5.5749	4.9317	4.9317		1.7568	1.7568	2.4900	2.4900
H10	4.2316	2.8103	2.1640	1.0820	2.7693	4.8511	4.4628	4.7923	1.7568		1.7442	3.0633	2.5221
H11	4.2316	2.8103	2.1640	1.0820	2.7693	4.8511	4.7923	4.4628	1.7568	1.7442		2.5221	3.0633
H12	2.7863	2.1168	1.0877	2.1621	3.0840	3.7603	3.1460	2.6206	2.4900	3.0633	2.5221		1.7328
H13	2.7863	2.1168	1.0877	2.1621	3.0840	3.7603	2.6206	3.1460	2.4900	2.5221	3.0633	1.7328

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	117.079	C1	C2	O5	121.107
C2	C1	H6	109.793	C2	C1	H7	110.602
C2	C1	H8	110.602	C2	C3	C4	113.853
C2	C3	H12	107.966	C2	C3	H13	107.966
C3	C2	O5	121.814	C3	C4	H9	110.378
C3	C4	H10	111.036	C3	C4	H11	111.036
C4	C3	H12	110.540	C4	C3	H13	110.540
H6	C1	H7	109.205	H6	C1	H8	109.205
H7	C1	H8	107.384	H9	C4	H10	108.432
H9	C4	H11	108.432	H10	C4	H11	107.417
H12	C3	H13	105.599

All results from a given calculation for CH₃COCH₂CH₃ (2-Butanone)

using model chemistry: HF/6-31G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.539
2	C	0.490
3	C	-0.409
4	C	-0.433
5	O	-0.541
6	H	0.207
7	H	0.181
8	H	0.181
9	H	0.150
10	H	0.175
11	H	0.175
12	H	0.182
13	H	0.182

	x	y	z	Total
	3.387	-0.731	0.000	3.465
CHELPG
AIM
ESP

	x	y	z
x	6.868	0.046	0.000
y	0.046	6.420	0.000
z	0.000	0.000	5.078

<r²>	136.863
(<r²>)^1/2	11.699

All results from a given calculation for CH3COCH2CH3 (2-Butanone)

using model chemistry: HF/6-31G

States and conformations

All results from a given calculation for CH₃COCH₂CH₃ (2-Butanone)